2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol

C16H11F6NO3S — CID 166438286

IUPAC2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2ccc(C(F)(F)F)cc2C(O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C16H11F6NO3S/c17-15(18,19)11-6-7-13-12(8-11)14(24,16(20,21)22)23(27(13,25)26)9-10-4-2-1-3-5-10/h1-8,24H,9H2
InChIKeyYXTLIIRXFMJUBA-UHFFFAOYSA-N
MW411.32 g/mol
LogP3.62
Rot. Bonds2

About 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol

2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol (PubChem CID 166438286) has the molecular formula C16H11F6NO3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol
PubChem CID166438286
Molecular FormulaC16H11F6NO3S
Molecular Weight411.32 g/mol
Exact Mass411.04
IUPAC Name2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2ccc(C(F)(F)F)cc2C(O)(C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C16H11F6NO3S/c17-15(18,19)11-6-7-13-12(8-11)14(24,16(20,21)22)23(27(13,25)26)9-10-4-2-1-3-5-10/h1-8,24H,9H2
InChIKeyYXTLIIRXFMJUBA-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol?
The IUPAC name of 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol (CID 166438286) is 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol.
What is the SMILES notation for 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol?
The canonical SMILES for 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol is O=S1(=O)c2ccc(C(F)(F)F)cc2C(O)(C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol?
The InChIKey is YXTLIIRXFMJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3S/c17-15(18,19)11-6-7-13-12(8-11)14(24,16(20,21)22)23(27(13,25)26)9-10-4-2-1-3-5-10/h1-8,24H,9H2.
What are the key properties of 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol?
2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol has a molecular weight of 411.32 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dioxo-3,5-bis(trifluoromethyl)-1,2-benzothiazol-3-ol is sourced from PubChem (CID 166438286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).